2-cyclopropyl-1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 850163
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1(nnn(c1)C1CCN(C(=O)CC2CC2)CC1)C(O)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(O)(C)C)CC1CC1
• InChI: InChI=1S/C15H24N4O2/c1-15(2,21)13-10-19(17-16-13)12-5-7-18(8-6-12)14(20)9-11-3-4-11/h10-12,21H,3-9H2,1-2H3
• InChIKey: JWPPRLHTJBAODL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-cyclopropyl-1-{4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}ethanone
• 别名: 2-{1-[1-(cyclopropylacetyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.691056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5579794
• LogD (pH = 7.4): 0.55798024
• Log P: 0.5579805
• 摩尔折射率: 90.5159 cm^3
• 极化性: 30.59646 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.23
• LOG S: -1.59
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4